(Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H19N3O6S — CID 43945123

About (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 43945123) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 43945123
• Molecular Formula: C22H19N3O6S
• Molecular Weight: 453.48 g/mol
• Exact Mass: 453.10
• IUPAC Name: (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: C#CCn1/c(=N/C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C22H19N3O6S/c1-5-10-24-16-8-7-15(25(27)28)13-19(16)32-22(24)23-20(26)9-6-14-11-17(29-2)21(31-4)18(12-14)30-3/h1,6-9,11-13H,10H2,2-4H3/b9-6-,23-22-
• InChIKey: PNCCJIQWESCURA-HOTBLYKUSA-N
• XLogP: 3.41
• TPSA: 105.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.48
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 43945123) is (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is C#CCn1/c(=N/C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The InChIKey is PNCCJIQWESCURA-HOTBLYKUSA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-5-10-24-16-8-7-15(25(27)28)13-19(16)32-22(24)23-20(26)9-6-14-11-17(29-2)21(31-4)18(12-14)30-3/h1,6-9,11-13H,10H2,2-4H3/b9-6-,23-22-.

What are the key properties of (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

(Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 453.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43945123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).